2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one

C13H18BrClN2OS — CID 62854509

IUPAC2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18BrClN2OS/c1-2-11(14)13(18)17-7-5-16(6-8-17)9-10-3-4-12(15)19-10/h3-4,11H,2,5-9H2,1H3
InChIKeyXLVIOQUHOWTICJ-UHFFFAOYSA-N
MW365.72 g/mol
LogP3.22
Rot. Bonds4

About 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one

2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 62854509) has the molecular formula C13H18BrClN2OS and a molecular weight of 365.72 g/mol. Its IUPAC name is 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID62854509
Molecular FormulaC13H18BrClN2OS
Molecular Weight365.72 g/mol
Exact Mass364.00
IUPAC Name2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18BrClN2OS/c1-2-11(14)13(18)17-7-5-16(6-8-17)9-10-3-4-12(15)19-10/h3-4,11H,2,5-9H2,1H3
InChIKeyXLVIOQUHOWTICJ-UHFFFAOYSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.72
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 65230256
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methoxypropan-1-one
CID 106111928
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 103813295
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
5-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 104684302
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(propylamino)ethanone
CID 60687899
N-butan-2-yl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 47007098
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548
(2R)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94020478
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one (CID 62854509) is 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one is CCC(Br)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is XLVIOQUHOWTICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2OS/c1-2-11(14)13(18)17-7-5-16(6-8-17)9-10-3-4-12(15)19-10/h3-4,11H,2,5-9H2,1H3.
What are the key properties of 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one?
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 365.72 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 62854509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).